Parameterizing complex reactive force fields using multiple objective evolutionary strategies (MOES): Part 2:...

Area of Science:

• Computational Chemistry
• Materials Science
• Chemical Physics

Background:

• Accurate force fields are crucial for simulating energetic materials.
• Existing models like ReaxFF and ReaxFF-lg require careful parametrization.
• Cyclotrimethylene trinitramine (RDX) is a key energetic material.

Purpose of the Study:

• To develop and validate new reactive force fields using the MOES algorithm.
• To assess the transferability of these force fields across various energetic materials.
• To achieve crystallographic structural results for RDX comparable or superior to existing models.

Main Methods:

• Parametrization of ReaxFF and ReaxFF-lg reactive force fields using the Multiple Objective Evolutionary Strategies (MOES) algorithm.
• Evaluation of force field performance against ambient state crystallographic data for RDX.
• Molecular dynamics simulations of six energetic materials to test model transferability.

Main Results:

• Two novel force field models were generated via MOES.
• These MOES-developed models demonstrated performance equal to or better than ReaxFF-lg for RDX.
• The models showed good transferability across the tested energetic systems.

Conclusions:

• The MOES algorithm is a powerful and efficient tool for developing complex reactive force fields.
• The developed force fields offer improved or comparable accuracy for simulating energetic materials.
• This approach facilitates the creation of reliable computational models for explosives.